Chemoinformaics analysis of Picrate
Molecular Weight | 228.096 | nRot | 3 |
Heavy Atom Molecular Weight | 226.08 | nRig | 9 |
Exact Molecular Weight | 227.99 | nRing | 1 |
Solubility: LogS | -2.355 | nHRing | 0 |
Solubility: LogP | 1.673 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 2 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 20.2676 |
nHD | 0 | BPOL | 6.37241 |
QED | 0.602 |
Synth | 2.304 |
Natural Product Likeliness | -0.68 |
NR-PPAR-gamma | 0.187 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.501 |
MDCK | 0.000581372 |
BBB | 0.827 |
PPB | 0.980943 |
VDSS | 1.11 |
FU | 0.0522863 |
CYP1A2-inh | 0.88 |
CYP1A2-sub | 0.078 |
CYP2c19-inh | 0.495 |
CYP2c19-sub | 0.075 |
CYP2c9-inh | 0.533 |
CYP2c9-sub | 0.825 |
CYP2d6-inh | 0.585 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.14 |
CYP3a4-sub | 0.044 |
CL | 3.481 |
T12 | 0.569 |
hERG | 0.304 |
Ames | 0.957 |
ROA | 0.765 |
SkinSen | 0.951 |
Carcinogencity | 0.611 |
EI | 0.762 |
Respiratory | 0.906 |
NR-Aromatase | 0.822 |
Antiviral | No |
Prediction | 0.682746 |